Mechanism and kinetics study on the ozonolysis reaction of 2,3,7,8-TCDD in the atmosphere
The ozonolysis of 2,3,7,8-tetra-chlorodibenzo-p-dioxin （2,3,7,8-TCDD） is an efficient degradation way in the atmosphere. The ozonolysis process and possible reactions path of Criegee Intermediates with NO and H2O are introduced in detail at the method of MPWB1K/6-31＋G（d,p）//MPWB1K/6- 311＋G（3df,2p） l...
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| Veröffentlicht in: | Journal of environmental sciences (China) 2014, Vol.26 (1), p.181-188 |
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| creator | Bai, Jing Sun, Xiaomin Zhang, Chenxi Gong, Chen Hu, Jingtian Zhang, Jianghua |
| description | The ozonolysis of 2,3,7,8-tetra-chlorodibenzo-p-dioxin （2,3,7,8-TCDD） is an efficient degradation way in the atmosphere. The ozonolysis process and possible reactions path of Criegee Intermediates with NO and H2O are introduced in detail at the method of MPWB1K/6-31＋G（d,p）//MPWB1K/6- 311＋G（3df,2p） level. In ozonolysis, H2O is an important source of OH radical formation and initiated the subsequent degradation reaction. The Rice-Ramsperger-Kassel-Marcus （RRKM） theory was applied to calculate rate constants with the temperature ranging from 200 to 600 K. The rate constant of reaction between 2,3,7,8-TCDD and 03 is 4.80 × 10^-20 cm3/（mole.sec） at 298 K and 760 Tort. The atmospheric lifetime of the reaction species was estimated according to rate constants, which is helpful for the atmospheric model study on the degradation and risk assessment of dioxin. |
| doi_str_mv | 10.1016/S1001-0742(13)60396-4 |
| format | Article |
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The ozonolysis process and possible reactions path of Criegee Intermediates with NO and H2O are introduced in detail at the method of MPWB1K/6-31＋G（d,p）//MPWB1K/6- 311＋G（3df,2p） level. In ozonolysis, H2O is an important source of OH radical formation and initiated the subsequent degradation reaction. The Rice-Ramsperger-Kassel-Marcus （RRKM） theory was applied to calculate rate constants with the temperature ranging from 200 to 600 K. The rate constant of reaction between 2,3,7,8-TCDD and 03 is 4.80 × 10^-20 cm3/（mole.sec） at 298 K and 760 Tort. The atmospheric lifetime of the reaction species was estimated according to rate constants, which is helpful for the atmospheric model study on the degradation and risk assessment of dioxin.</description><identifier>ISSN: 1001-0742</identifier><identifier>EISSN: 1878-7320</identifier><identifier>DOI: 10.1016/S1001-0742(13)60396-4</identifier><identifier>PMID: 24649705</identifier><language>eng</language><publisher>Netherlands: Elsevier B.V</publisher><subject>Air Pollutants - chemistry ; Atmosphere - chemistry ; atmospheric lifetime ; chemical mechanism and kinetics ; Kinetics ; Nitric Oxide - chemistry ; OH自由基 ; Ozone - chemistry ; ozonolysis reaction of 2,3,7,8-TCDD ; Polychlorinated Dibenzodioxins - chemistry ; rate constants ; study ; Water - chemistry ; 动力学 ; 反应机理 ; 反应路径 ; 反应速率常数 ; 大气模型 ; 臭氧分解 ; 降解途径</subject><ispartof>Journal of environmental sciences (China), 2014, Vol.26 (1), p.181-188</ispartof><rights>2014 The Research Centre for Eco-Environmental Sciences, Chinese Academy of Sciences</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c424t-63b10421b41a4c1b702f94e2ee28bb3c0aac05765cd801147a7c173cd81b2a4a3</citedby><cites>FETCH-LOGICAL-c424t-63b10421b41a4c1b702f94e2ee28bb3c0aac05765cd801147a7c173cd81b2a4a3</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Uhttp://image.cqvip.com/vip1000/qk/85265X/85265X.jpg</thumbnail><linktohtml>$$Uhttps://www.sciencedirect.com/science/article/pii/S1001074213603964$$EHTML$$P50$$Gelsevier$$H</linktohtml><link.rule.ids>314,776,780,3537,4010,27900,27901,27902,65306</link.rule.ids><backlink>$$Uhttps://www.ncbi.nlm.nih.gov/pubmed/24649705$$D View this record in MEDLINE/PubMed$$Hfree_for_read</backlink></links><search><creatorcontrib>Bai, Jing</creatorcontrib><creatorcontrib>Sun, Xiaomin</creatorcontrib><creatorcontrib>Zhang, Chenxi</creatorcontrib><creatorcontrib>Gong, Chen</creatorcontrib><creatorcontrib>Hu, Jingtian</creatorcontrib><creatorcontrib>Zhang, Jianghua</creatorcontrib><title>Mechanism and kinetics study on the ozonolysis reaction of 2,3,7,8-TCDD in the atmosphere</title><title>Journal of environmental sciences (China)</title><addtitle>Journal of Environmental Sciences</addtitle><description>The ozonolysis of 2,3,7,8-tetra-chlorodibenzo-p-dioxin （2,3,7,8-TCDD） is an efficient degradation way in the atmosphere. The ozonolysis process and possible reactions path of Criegee Intermediates with NO and H2O are introduced in detail at the method of MPWB1K/6-31＋G（d,p）//MPWB1K/6- 311＋G（3df,2p） level. In ozonolysis, H2O is an important source of OH radical formation and initiated the subsequent degradation reaction. The Rice-Ramsperger-Kassel-Marcus （RRKM） theory was applied to calculate rate constants with the temperature ranging from 200 to 600 K. The rate constant of reaction between 2,3,7,8-TCDD and 03 is 4.80 × 10^-20 cm3/（mole.sec） at 298 K and 760 Tort. The atmospheric lifetime of the reaction species was estimated according to rate constants, which is helpful for the atmospheric model study on the degradation and risk assessment of dioxin.</description><subject>Air Pollutants - chemistry</subject><subject>Atmosphere - chemistry</subject><subject>atmospheric lifetime</subject><subject>chemical mechanism and kinetics</subject><subject>Kinetics</subject><subject>Nitric Oxide - chemistry</subject><subject>OH自由基</subject><subject>Ozone - chemistry</subject><subject>ozonolysis reaction of 2,3,7,8-TCDD</subject><subject>Polychlorinated Dibenzodioxins - chemistry</subject><subject>rate constants</subject><subject>study</subject><subject>Water - chemistry</subject><subject>动力学</subject><subject>反应机理</subject><subject>反应路径</subject><subject>反应速率常数</subject><subject>大气模型</subject><subject>臭氧分解</subject><subject>降解途径</subject><issn>1001-0742</issn><issn>1878-7320</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2014</creationdate><recordtype>article</recordtype><sourceid>EIF</sourceid><recordid>eNqNkc1vEzEQxS0Eoh_wJ4DMrUhZmLFn15sTQmn5kIo4UA6cLK930hiydmpvkMJfz7ZJe4WT7dHv-Y3eE-IFwhsEbN5-QwCswJA6Q_26AT1vKnokjrE1bWW0gsfT_R45Eiel_AQAqqF-Ko4UNTQ3UB-LH1_Yr1wMZZAu9vJXiDwGX2QZt_1OpijHFcv0J8W03pVQZGbnxzDN01KqmZ6ZWVtdLc7PZdijbhxS2aw48zPxZOnWhZ8fzlPx_cPF1eJTdfn14-fF-8vKk6KxanSHQAo7QkceOwNqOSdWzKrtOu3BOQ-1aWrft4BIxhmPRk8v7JQjp0_F2f7fTU43Wy6jHULxvF67yGlbLNYKdEvKmP9AYU6oFNUTWu9Rn1MpmZd2k8Pg8s4i2NsC7F0B9jZdi9reFWBp0r08WGy7gfsH1X3iE_BuD_CUye_A2RYfOHruQ2Y_2j6Ff1q8Oqy2SvH6JsTrBxdqG6WMRv0X4NWduw</recordid><startdate>2014</startdate><enddate>2014</enddate><creator>Bai, Jing</creator><creator>Sun, Xiaomin</creator><creator>Zhang, Chenxi</creator><creator>Gong, Chen</creator><creator>Hu, Jingtian</creator><creator>Zhang, Jianghua</creator><general>Elsevier B.V</general><scope>2RA</scope><scope>92L</scope><scope>CQIGP</scope><scope>W92</scope><scope>~WA</scope><scope>CGR</scope><scope>CUY</scope><scope>CVF</scope><scope>ECM</scope><scope>EIF</scope><scope>NPM</scope><scope>AAYXX</scope><scope>CITATION</scope><scope>7X8</scope><scope>7ST</scope><scope>7TG</scope><scope>7U1</scope><scope>7U2</scope><scope>C1K</scope><scope>KL.</scope><scope>SOI</scope></search><sort><creationdate>2014</creationdate><title>Mechanism and kinetics study on the ozonolysis reaction of 2,3,7,8-TCDD in the atmosphere</title><author>Bai, Jing ; Sun, Xiaomin ; Zhang, Chenxi ; Gong, Chen ; Hu, Jingtian ; Zhang, Jianghua</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c424t-63b10421b41a4c1b702f94e2ee28bb3c0aac05765cd801147a7c173cd81b2a4a3</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2014</creationdate><topic>Air Pollutants - chemistry</topic><topic>Atmosphere - chemistry</topic><topic>atmospheric lifetime</topic><topic>chemical mechanism and kinetics</topic><topic>Kinetics</topic><topic>Nitric Oxide - chemistry</topic><topic>OH自由基</topic><topic>Ozone - chemistry</topic><topic>ozonolysis reaction of 2,3,7,8-TCDD</topic><topic>Polychlorinated Dibenzodioxins - chemistry</topic><topic>rate constants</topic><topic>study</topic><topic>Water - chemistry</topic><topic>动力学</topic><topic>反应机理</topic><topic>反应路径</topic><topic>反应速率常数</topic><topic>大气模型</topic><topic>臭氧分解</topic><topic>降解途径</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Bai, Jing</creatorcontrib><creatorcontrib>Sun, Xiaomin</creatorcontrib><creatorcontrib>Zhang, Chenxi</creatorcontrib><creatorcontrib>Gong, Chen</creatorcontrib><creatorcontrib>Hu, Jingtian</creatorcontrib><creatorcontrib>Zhang, Jianghua</creatorcontrib><collection>中文科技期刊数据库</collection><collection>中文科技期刊数据库-CALIS站点</collection><collection>中文科技期刊数据库-7.0平台</collection><collection>中文科技期刊数据库-工程技术</collection><collection>中文科技期刊数据库- 镜像站点</collection><collection>Medline</collection><collection>MEDLINE</collection><collection>MEDLINE (Ovid)</collection><collection>MEDLINE</collection><collection>MEDLINE</collection><collection>PubMed</collection><collection>CrossRef</collection><collection>MEDLINE - Academic</collection><collection>Environment Abstracts</collection><collection>Meteorological & Geoastrophysical Abstracts</collection><collection>Risk Abstracts</collection><collection>Safety Science and Risk</collection><collection>Environmental Sciences and Pollution Management</collection><collection>Meteorological & Geoastrophysical Abstracts - Academic</collection><collection>Environment Abstracts</collection><jtitle>Journal of environmental sciences (China)</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Bai, Jing</au><au>Sun, Xiaomin</au><au>Zhang, Chenxi</au><au>Gong, Chen</au><au>Hu, Jingtian</au><au>Zhang, Jianghua</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Mechanism and kinetics study on the ozonolysis reaction of 2,3,7,8-TCDD in the atmosphere</atitle><jtitle>Journal of environmental sciences (China)</jtitle><addtitle>Journal of Environmental Sciences</addtitle><date>2014</date><risdate>2014</risdate><volume>26</volume><issue>1</issue><spage>181</spage><epage>188</epage><pages>181-188</pages><issn>1001-0742</issn><eissn>1878-7320</eissn><abstract>The ozonolysis of 2,3,7,8-tetra-chlorodibenzo-p-dioxin （2,3,7,8-TCDD） is an efficient degradation way in the atmosphere. The ozonolysis process and possible reactions path of Criegee Intermediates with NO and H2O are introduced in detail at the method of MPWB1K/6-31＋G（d,p）//MPWB1K/6- 311＋G（3df,2p） level. In ozonolysis, H2O is an important source of OH radical formation and initiated the subsequent degradation reaction. The Rice-Ramsperger-Kassel-Marcus （RRKM） theory was applied to calculate rate constants with the temperature ranging from 200 to 600 K. The rate constant of reaction between 2,3,7,8-TCDD and 03 is 4.80 × 10^-20 cm3/（mole.sec） at 298 K and 760 Tort. The atmospheric lifetime of the reaction species was estimated according to rate constants, which is helpful for the atmospheric model study on the degradation and risk assessment of dioxin.</abstract><cop>Netherlands</cop><pub>Elsevier B.V</pub><pmid>24649705</pmid><doi>10.1016/S1001-0742(13)60396-4</doi><tpages>8</tpages></addata></record> |
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| subjects | Air Pollutants - chemistry Atmosphere - chemistry atmospheric lifetime chemical mechanism and kinetics Kinetics Nitric Oxide - chemistry OH自由基 Ozone - chemistry ozonolysis reaction of 2,3,7,8-TCDD Polychlorinated Dibenzodioxins - chemistry rate constants study Water - chemistry 动力学 反应机理 反应路径 反应速率常数 大气模型 臭氧分解 降解途径 |
| title | Mechanism and kinetics study on the ozonolysis reaction of 2,3,7,8-TCDD in the atmosphere |
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